Mrv1572009081521542D
63 64 0 0 1 0 999 V2000
4.9929 14.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7116 14.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 14.8102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1405 14.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8507 14.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1489 13.5800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4387 13.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7200 13.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8676 13.1749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6178 13.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1760 12.9107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9956 13.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4873 12.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3069 12.4376 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.4015 11.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2122 13.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1264 12.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6182 11.8698 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.9557 11.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2806 12.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1099 11.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9295 11.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4212 10.6395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0934 9.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2738 9.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9460 9.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4377 8.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1264 8.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7986 8.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9791 8.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6512 7.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8317 7.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5039 6.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6843 6.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3565 5.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5369 5.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2091 4.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3896 4.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2407 10.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7325 10.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4047 9.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5520 10.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0438 9.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8633 9.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3550 8.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1746 9.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6663 8.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4859 8.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9776 7.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7972 7.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2889 7.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1085 7.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6002 6.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4198 6.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9115 6.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7310 6.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2228 5.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0423 5.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8949 4.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7709 12.1921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1141 11.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9622 12.3553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3548 11.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
9 6 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
23 39 1 6 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
11 60 1 0 0 0 0
60 61 1 1 0 0 0
60 62 1 0 0 0 0
9 62 1 0 0 0 0
62 63 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0032577
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H79N3O15P2/c1-4-5-6-7-8-14-18-21-24-27-38(47)56-31-35(59-39(48)28-25-22-19-16-13-11-9-10-12-15-17-20-23-26-34(2)3)32-57-62(52,53)61-63(54,55)58-33-36-40(49)41(50)42(60-36)46-30-29-37(44)45-43(46)51/h29-30,34-36,40-42,49-50H,4-28,31-33H2,1-3H3,(H,52,53)(H,54,55)(H2,44,45,51)/t35-,36-,40-,41-,42-/m1/s1
> <INCHI_KEY>
XLKDVENKGINCQC-FLNZYWDJSA-N
> <FORMULA>
C43H79N3O15P2
> <MOLECULAR_WEIGHT>
940.059
> <EXACT_MASS>
939.498642852
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
101.83846521704623
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-3-(dodecanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
5.57
> <JCHEM_LOGP>
8.954631545
> <ALOGPS_LOGS>
-5.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.27162555362587
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511
> <JCHEM_PKA_STRONGEST_BASIC>
-0.031989898217240964
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
235.55710000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.16e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-(dodecanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$